3-{7-[(3,5-Dimethylbenzyl)oxy]-4,8-dimethyl-2-oxo-2H-chromen-3-ylpropanoicacid | C23H23O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)DS20
FormulaC23H23O5
IUPAC InChI Key
ZJNZAYMYKXAYNO-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C23H24O5/c1-13-9-14(2)11-17(10-13)12-27-20-7-5-18-15(3)19(6-8-21(24)25)23(26)28-22(18)16(20)4/h5,7,9-11H,6,8,12H2,1-4H3,(H,24,25)
IUPAC Name
3-[7-[(3,5-dimethylphenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]propanoic acid
Common Name3-{7-[(3,5-Dimethylbenzyl)oxy]-4,8-dimethyl-2-oxo-2H-chromen-3-ylpropanoicacid
Canonical SMILES (Daylight)
O=C(O)CCc1c(=O)oc2c(c1C)ccc(c2C)OCc1cc(C)cc(c1)C
Number of atoms51
Net Charge-1
Forcefieldmultiple
Molecule ID100636
ChemSpider ID1085772
ChEMBL ID 3637860
Visibility Public
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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
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Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
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